Molecule card · MolClass #47279

24823855

24823855: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24823855Mitochondrial Fusion · compound_name
MolClass ID: 47279
InChIKey: ZUKMPOATJMQCPN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)Nc2nc4c(nnn4(c3ccccc23))S(=O)(=O)c5ccc(C)c(C)c5
Standard InChI: InChI=1S/C25H22N6O3S/c1-15-8-13-20(14-16(15)2)35(33,34)25-24-28-23(21-6-4-5-7-22(21)31(24)30-29-25)27-19-11-9-18(10-12-19)26-17(3)32/h4-14H,1-3H3,(H,26,32)(H,27,28)
Stored Murcko scaffold: n1nn2c(nc(Nc3ccccc3)c4ccccc42)c1Sc5ccccc5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

3033102#16271
22402140#39837
22402390#43215

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.671; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24823855